53355595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 11 8 11 27 6 9 12 21 35 24 26 7 10 11 12 9 13 14 15 16 28 17 29 18 30 19 31 20 32 18 33 34 22 36 22 37 23 24 38 25 39 40 26 41 42 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 7 6 11 12 28 4 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.1015 -1.8455 -2.3759 1.9635 4.9964 -1.1774 -0.2526 -2.8105 -2.9856 -0.6816 -0.6514 0.9954 -3.6637 -3.9808 0.2379 -1.1368 -4.6403 -4.7925 0.7023 -0.6726 3.2775 0.247 4.1465 3.7469 5.4399 5.8124 -2.0009 1.2825 -3.5562 -4.1449 0.5935 -1.8464 -5.2747 -5.5513 1.7221 1.4134 -1.0256 0.6076 3.8281 3.1511 6.1344 6.8102 1.3916 1.7794 -0.7122 1.0893 0.3416 -0.9108 0.1327 1.6535 0.5459 -2.3182 1.1285 0.2054 2.7679 0.621 -2.7146 -3.2367 2.8176 1.7439 -4.0299 -4.5518 1.1852 -4.9484 2.1672 0.3045 2.2374 1.3098 2.5487 -0.5055 3.6296 -0.2283 -2.036 -2.9494 3.6932 1.7668 1.7797 -4.3406 -5.2668 -5.9726 2.8826 -0.4949 2.9943 1.3219 -2.5218 -1.4041 0.3529 -0.4215 1.5479 -0.0793 -0.5709 -0.3822 0.4625 -0.1077 -1.5824 -0.0861 -0.2417 1.4592 -1.0787 0.8381 0.7506 1.6121 -1.104 0.8129 0.0718 -0.1582 -0.3909 1.033 0.1146 1.074 -2.0521 0.6788 -0.8988 2.1215 -1.8489 1.6095 0.8485 2.3883 -1.1246 -1.8639 1.5502 -0.1785 -1.1445 1.4567 -0.2314 1.5001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E244B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.1518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18193546989914258082 11049842 53 18191617244423980214 11552529 35 18049716618842922504 11582403 64 17632292354616051661 12107183 9 18336817625181478602 12422481 6 18041556923709243072 12633257 1 18410572928969986552 12788726 201 18054206985101645423 12839892 36 18334871540907664259 13004483 165 17763459921338831635 13140716 1 18337675200405028627 133893 2 17764836157930775679 13540713 4 17826523159076624949 15042514 8 18048600614108648427 15064986 96 18119240675580401034 151778 21 18337947888331904082 15230672 131 18337119995501547622 15338160 23 18124315175684363824 15842332 3 17607537018274262340 15878777 1 11886285149519510559 15927050 60 18341897381138638254 17980427 26 18198619926295801653 1813 80 11819285412074817089 18785283 64 18193555558574590146 19301679 30 18049450532840561578 21120745 212 17688881155970674924 21202864 24 18336267954327965032 22182313 1 17534348830225675245 23559900 14 17536336747237995125 249999 5 18196376909901310723 283562 15 18269547394707139911 3411729 13 18267306422262940801 4280585 95 8862652452654251012 5171179 24 17543343857216239877 5385378 56 18198071274452454513 58807428 26 18409172082304165865 6371380 46 18269846337478860662 79837 15 18410016575912090091 9981440 41 18410299094945220505 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.27 9.91 5.73 1.52 9.55 9.98 0.33 -13.92 -5.61 -1.37 0.15 -0.21 -0.39 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1128.287 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 38 42 48 28 17 15 39 33 23 5 25 40 27 18 41 51 37 32 13 34 6 7 50 31 22 24 14 19 36 52 54 56 47 8 49 35 10 20 11 16 9 55 53 12 21 3 30 44 29 46 45 43 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 0.09 11 0.62 12 -0.05 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.16 27 0.37 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 5 -0.62 6 0.35 7 0.03 8 0.12 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 6 10 15 16 19 20 22 rings 6 5 21 23 24 25 26 rings 6 8 9 13 14 17 18 rings 7 2 3 6 7 8 9 11 rings 26 0 0 0 1 1 0 0 1 7